Accurate pKa Prediction in First-Row Hexaaqua Transition Metal Complexes Using the B3LYP-DBLOC Method
Author:
Affiliation:
1. Department of Chemistry, Columbia University, New York, New York 10027, United States
2. Schrödinger, Inc, New York, New York 10036, United States
Funder
National Science Foundation
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp501086h
Reference33 articles.
1. Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450
2. Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
3. A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation
4. Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes
5. Systematic Investigation of the Catalytic Cycle of a Single Site Ruthenium Oxygen Evolving Complex Using Density Functional Theory
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